2-(3-chlorophenoxy)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 623837
• 分子式: C17H23ClN2O2
• 平均质量: 322.82972
• 单一同位素质量: 322.14480567
• SMILES: N1(C(=O)COc2cc(Cl)ccc2)CC(N2C(C)CCCC2)C1
• Canonical SMILES: Clc1cccc(c1)OCC(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C17H23ClN2O2/c1-13-5-2-3-8-20(13)15-10-19(11-15)17(21)12-22-16-7-4-6-14(18)9-16/h4,6-7,9,13,15H,2-3,5,8,10-12H2,1H3
• InChIKey: VBRWWSXIFXXOIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-chlorophenoxy)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]ethanone
• 别名: 1-{1-[(3-chlorophenoxy)acetyl]-3-azetidinyl}-2-methylpiperidine

理论计算性质

JChem

• Acid pKa: 16.556873
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32883134
• LogD (pH = 7.4): 2.0810537
• Log P: 2.71184
• 摩尔折射率: 87.3073 cm^3
• 极化性: 34.412037 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4